About: Electron at the Surface of Water: Dehydrated or Not?

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An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	The hydrated electron is a crucial species in radiative processes, and it has been speculated that its behavior at the water surface could lead to specific interfacial chemical properties. Here, we address fundamental questions concerning the structure and energetics of an electron at the surface of water. We use the method of ab initio molecular dynamics, which was shown to provide a faithful description of solvated electrons in large water clusters and in bulk water. The present results clearly demonstrate that the surface electron is mostly buried in the interfacial water layer, with only about 10 % of its density protruding into the vapor phase. Consequently, it has a structure that is very similar to that of an electron solvated in the aqueous bulk. This points to a general feature of charges at the surface of water, namely, that they do not behave as half-dehydrated but rather as almost fully hydrated species. The hydrated electron is a crucial species in radiative processes, and it has been speculated that its behavior at the water surface could lead to specific interfacial chemical properties. Here, we address fundamental questions concerning the structure and energetics of an electron at the surface of water. We use the method of ab initio molecular dynamics, which was shown to provide a faithful description of solvated electrons in large water clusters and in bulk water. The present results clearly demonstrate that the surface electron is mostly buried in the interfacial water layer, with only about 10 % of its density protruding into the vapor phase. Consequently, it has a structure that is very similar to that of an electron solvated in the aqueous bulk. This points to a general feature of charges at the surface of water, namely, that they do not behave as half-dehydrated but rather as almost fully hydrated species. (en)
Title	Electron at the Surface of Water: Dehydrated or Not? Electron at the Surface of Water: Dehydrated or Not? (en)
skos:prefLabel	Electron at the Surface of Water: Dehydrated or Not? Electron at the Surface of Water: Dehydrated or Not? (en)
skos:notation	RIV/61388963:_____/13:00391513!RIV14-GA0-61388963
http://linked.open...avai/predkladatel	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(GBP208/12/G016)
http://linked.open...iv/cisloPeriodika	2
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Jungwirth, Pavel Maršálek, Ondřej Uhlig, Frank
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	72400
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/13:00391513
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	hydrated electron; surface solvation; ab initio molecular dynamics (en)
http://linked.open.../riv/klicoveSlovo	surface solvation ab initio molecular dynamics hydrated electron
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[E43501193A1C]
http://linked.open...i/riv/nazevZdroje	Journal of Physical Chemistry Letters
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	3 (xsd:int)
http://linked.open...cetTvurcuVysledku	3 (xsd:int)
http://linked.open...vavai/riv/projekt	Controlling structure and function of biomolecules at the molecular scale: theory meets experiment
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	4
http://linked.open...iv/tvurceVysledku	Jungwirth, Pavel Maršálek, Ondřej Uhlig, Frank
http://linked.open...ain/vavai/riv/wos	000313933300019
issn	1948-7185
number of pages	6 (xsd:int)
http://bibframe.org/vocab/doi	10.1021/jz3020953

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